REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2i5c_1_B DATA FIRST_RESID 244 DATA SEQUENCE VIIKQGCLLK QGHRRKNWKV RKFILREDPA YLHYYDPAGA EDPLGAIHLR DATA SEQUENCE GCVVTSVXXX XXXXXXXEEN LFEIITADEV HYFLQAATPK ERTEWIKAIQ DATA SEQUENCE MASR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 244 V HA 0.000 nan 4.120 nan 0.000 0.244 244 V C 0.000 176.107 176.094 0.022 0.000 1.182 244 V CA 0.000 62.306 62.300 0.010 0.000 1.235 244 V CB 0.000 31.826 31.823 0.004 0.000 1.184 245 I N 7.660 128.243 120.570 0.022 0.000 2.321 245 I HA 0.367 4.538 4.170 0.001 0.000 0.291 245 I C 0.635 176.766 176.117 0.023 0.000 0.998 245 I CA -0.586 60.738 61.300 0.039 0.000 1.227 245 I CB 1.806 39.829 38.000 0.038 0.000 1.368 245 I HN 0.593 nan 8.210 nan 0.000 0.466 246 I N 4.598 125.187 120.570 0.032 0.000 2.400 246 I HA 0.078 4.248 4.170 0.001 0.000 0.248 246 I C 0.839 176.930 176.117 -0.043 0.000 1.109 246 I CA 1.041 62.340 61.300 -0.002 0.000 1.425 246 I CB -0.650 37.356 38.000 0.010 0.000 1.094 246 I HN 0.517 nan 8.210 nan 0.000 0.425 247 K N 0.531 120.917 120.400 -0.024 0.000 2.562 247 K HA 0.443 4.764 4.320 0.001 0.000 0.267 247 K C -1.541 175.091 176.600 0.053 0.000 0.938 247 K CA -0.634 55.580 56.287 -0.123 0.000 0.840 247 K CB 1.858 34.102 32.500 -0.427 0.000 1.390 247 K HN 0.150 nan 8.250 nan 0.000 0.428 248 Q N 1.349 121.197 119.800 0.079 0.000 2.456 248 Q HA 0.847 5.187 4.340 0.001 0.000 0.283 248 Q C -0.650 175.574 176.000 0.373 0.000 1.084 248 Q CA -1.302 54.684 55.803 0.306 0.000 0.801 248 Q CB 2.658 31.525 28.738 0.216 0.000 1.434 248 Q HN 0.730 nan 8.270 nan 0.000 0.419 249 G N -0.272 108.882 108.800 0.589 0.000 2.316 249 G HA2 0.381 4.341 3.960 0.001 0.000 0.296 249 G HA3 0.381 4.341 3.960 0.001 0.000 0.296 249 G C -1.367 173.846 174.900 0.520 0.000 1.399 249 G CA -0.682 44.732 45.100 0.524 0.000 0.833 249 G HN 0.775 nan 8.290 nan 0.000 0.565 250 C N -0.293 119.234 119.300 0.379 0.000 2.364 250 C HA 0.923 5.383 4.460 0.001 0.000 0.356 250 C C 0.344 175.479 174.990 0.242 0.000 1.201 250 C CA -0.254 58.961 59.018 0.329 0.000 2.227 250 C CB 0.050 27.925 27.740 0.224 0.000 2.387 250 C HN 0.664 nan 8.230 nan 0.000 0.546 251 L N 1.508 122.868 121.223 0.228 0.000 2.409 251 L HA 0.574 4.915 4.340 0.001 0.000 0.255 251 L C -0.894 176.071 176.870 0.159 0.000 1.027 251 L CA -0.621 54.233 54.840 0.023 0.000 0.834 251 L CB 1.220 43.000 42.059 -0.466 0.000 1.426 251 L HN 0.458 nan 8.230 nan 0.000 0.411 252 L N 1.571 122.854 121.223 0.100 0.000 2.350 252 L HA 0.496 4.837 4.340 0.001 0.000 0.275 252 L C -0.265 176.809 176.870 0.341 0.000 1.099 252 L CA -0.283 54.697 54.840 0.233 0.000 0.808 252 L CB 1.082 43.259 42.059 0.197 0.000 1.149 252 L HN 0.477 nan 8.230 nan 0.000 0.442 253 K N 2.586 123.190 120.400 0.340 0.000 2.397 253 K HA 0.314 4.635 4.320 0.001 0.000 0.253 253 K C -1.051 175.467 176.600 -0.137 0.000 0.932 253 K CA -0.661 55.705 56.287 0.131 0.000 0.795 253 K CB 1.996 34.527 32.500 0.052 0.000 1.159 253 K HN 0.554 nan 8.250 nan 0.000 0.424 254 Q N 2.091 121.540 119.800 -0.585 0.000 2.259 254 Q HA 0.349 4.690 4.340 0.001 0.000 0.249 254 Q C -0.115 175.490 176.000 -0.659 0.000 0.914 254 Q CA -0.563 54.596 55.803 -1.074 0.000 0.904 254 Q CB 1.276 29.067 28.738 -1.578 0.000 1.213 254 Q HN 0.852 nan 8.270 nan 0.000 0.428 255 G N 1.490 109.949 108.800 -0.568 0.000 2.606 255 G HA2 0.019 3.980 3.960 0.001 0.000 0.252 255 G HA3 0.019 3.980 3.960 0.001 0.000 0.252 255 G C 0.186 174.809 174.900 -0.462 0.000 1.206 255 G CA -0.269 44.550 45.100 -0.469 0.000 0.861 255 G HN 0.857 nan 8.290 nan 0.000 0.561 256 H N 0.590 119.575 119.070 -0.142 0.000 2.415 256 H HA 0.061 4.618 4.556 0.001 0.000 0.297 256 H C 2.478 177.731 175.328 -0.125 0.000 1.048 256 H CA 0.979 56.949 56.048 -0.129 0.000 1.365 256 H CB 0.597 30.293 29.762 -0.110 0.000 1.421 256 H HN 0.473 nan 8.280 nan 0.000 0.533 257 R N 0.129 120.626 120.500 -0.005 0.000 2.142 257 R HA 0.174 4.515 4.340 0.001 0.000 0.204 257 R C 2.054 178.309 176.300 -0.075 0.000 1.059 257 R CA 0.154 56.234 56.100 -0.035 0.000 1.055 257 R CB 0.477 30.766 30.300 -0.019 0.000 0.976 257 R HN 0.067 nan 8.270 nan 0.000 0.483 258 R N 0.428 120.870 120.500 -0.096 0.000 2.312 258 R HA 0.105 4.445 4.340 0.001 0.000 0.205 258 R C -0.022 176.191 176.300 -0.145 0.000 0.904 258 R CA 0.041 56.080 56.100 -0.101 0.000 1.052 258 R CB 0.545 30.799 30.300 -0.077 0.000 1.014 258 R HN -0.069 nan 8.270 nan 0.000 0.503 259 K N -0.307 119.957 120.400 -0.227 0.000 3.349 259 K HA -0.170 4.150 4.320 0.001 0.000 0.310 259 K C -0.622 175.757 176.600 -0.368 0.000 1.267 259 K CA 0.779 56.873 56.287 -0.323 0.000 0.920 259 K CB -2.025 30.342 32.500 -0.221 0.000 1.240 259 K HN 0.258 nan 8.250 nan 0.000 0.453 260 N N -0.145 118.388 118.700 -0.279 0.000 2.445 260 N HA 0.277 5.017 4.740 0.001 0.000 0.264 260 N C -0.037 175.287 175.510 -0.312 0.000 1.227 260 N CA 0.051 52.996 53.050 -0.176 0.000 0.963 260 N CB 0.339 38.788 38.487 -0.063 0.000 1.188 260 N HN 0.048 nan 8.380 nan 0.000 0.491 261 W N 0.649 121.923 121.300 -0.042 0.000 2.529 261 W HA 0.432 5.093 4.660 0.002 0.000 0.321 261 W C 0.280 176.786 176.519 -0.022 0.000 1.047 261 W CA -0.624 56.699 57.345 -0.037 0.000 1.216 261 W CB 1.169 30.611 29.460 -0.030 0.000 1.357 261 W HN 0.008 nan 8.180 nan 0.000 0.489 262 K N 2.123 122.635 120.400 0.187 0.000 2.316 262 K HA 0.529 4.849 4.320 0.001 0.000 0.251 262 K C -0.910 175.781 176.600 0.152 0.000 0.934 262 K CA -1.158 55.204 56.287 0.125 0.000 0.802 262 K CB 2.562 35.092 32.500 0.050 0.000 1.171 262 K HN 0.136 nan 8.250 nan 0.000 0.426 263 V N 3.446 123.438 119.914 0.130 0.000 2.521 263 V HA 0.147 4.267 4.120 0.001 0.000 0.286 263 V C 0.052 176.221 176.094 0.125 0.000 1.034 263 V CA 0.055 62.439 62.300 0.139 0.000 1.045 263 V CB 0.416 32.307 31.823 0.113 0.000 0.974 263 V HN 0.619 nan 8.190 nan 0.000 0.480 264 R N 3.079 123.677 120.500 0.165 0.000 2.750 264 R HA 0.475 4.816 4.340 0.001 0.000 0.281 264 R C -0.481 175.881 176.300 0.104 0.000 0.972 264 R CA -0.839 55.288 56.100 0.046 0.000 0.912 264 R CB 1.609 31.773 30.300 -0.226 0.000 1.187 264 R HN 0.691 nan 8.270 nan 0.000 0.464 265 K N 2.334 122.776 120.400 0.070 0.000 2.276 265 K HA 0.308 4.628 4.320 0.001 0.000 0.283 265 K C -1.133 175.529 176.600 0.104 0.000 1.044 265 K CA -0.058 56.335 56.287 0.176 0.000 0.944 265 K CB 0.487 33.079 32.500 0.153 0.000 1.012 265 K HN 0.326 nan 8.250 nan 0.000 0.472 266 F N 4.695 124.804 119.950 0.265 0.000 2.469 266 F HA 0.475 5.003 4.527 0.000 0.000 0.332 266 F C 0.014 176.058 175.800 0.408 0.000 1.103 266 F CA -0.763 57.413 58.000 0.294 0.000 0.979 266 F CB 1.409 40.416 39.000 0.012 0.000 1.137 266 F HN 0.267 nan 8.300 nan 0.000 0.463 267 I N 4.629 125.544 120.570 0.575 0.000 2.439 267 I HA 0.285 4.455 4.170 0.001 0.000 0.285 267 I C -1.325 175.067 176.117 0.459 0.000 1.021 267 I CA -0.897 60.680 61.300 0.462 0.000 1.091 267 I CB 1.937 40.142 38.000 0.340 0.000 1.242 267 I HN 0.317 nan 8.210 nan 0.000 0.439 268 L N 7.936 129.415 121.223 0.426 0.000 2.275 268 L HA 0.563 4.903 4.340 0.001 0.000 0.288 268 L C -0.472 176.535 176.870 0.229 0.000 1.046 268 L CA 0.210 55.264 54.840 0.357 0.000 0.805 268 L CB 0.660 42.940 42.059 0.367 0.000 1.193 268 L HN 0.524 nan 8.230 nan 0.000 0.426 269 R N 3.230 123.861 120.500 0.219 0.000 2.803 269 R HA 0.573 4.913 4.340 0.001 0.000 0.276 269 R C -1.040 175.303 176.300 0.073 0.000 0.978 269 R CA -0.804 55.375 56.100 0.132 0.000 0.939 269 R CB 1.992 32.379 30.300 0.144 0.000 1.179 269 R HN 0.760 nan 8.270 nan 0.000 0.472 270 E N 0.242 120.455 120.200 0.022 0.000 2.235 270 E HA 0.236 4.586 4.350 0.001 0.000 0.265 270 E C -0.999 175.564 176.600 -0.061 0.000 0.940 270 E CA -0.789 55.600 56.400 -0.018 0.000 0.819 270 E CB 1.404 31.101 29.700 -0.003 0.000 1.206 270 E HN 0.494 nan 8.360 nan 0.000 0.409 271 D N 1.263 121.612 120.400 -0.085 0.000 2.812 271 D HA -0.098 4.542 4.640 0.001 0.000 0.237 271 D C -2.106 174.123 176.300 -0.119 0.000 1.162 271 D CA 0.366 54.313 54.000 -0.089 0.000 0.740 271 D CB -0.477 40.295 40.800 -0.047 0.000 1.000 271 D HN 0.524 nan 8.370 nan 0.000 0.416 272 P HA 0.616 nan 4.420 nan 0.000 0.285 272 P C -1.062 175.964 177.300 -0.456 0.000 1.269 272 P CA -0.772 62.121 63.100 -0.344 0.000 0.844 272 P CB 1.395 32.793 31.700 -0.503 0.000 1.094 273 A N 2.032 124.670 122.820 -0.304 0.000 2.310 273 A HA 0.465 4.786 4.320 0.001 0.000 0.300 273 A C -0.839 176.694 177.584 -0.085 0.000 1.269 273 A CA -0.254 51.699 52.037 -0.140 0.000 0.909 273 A CB -0.605 18.379 19.000 -0.027 0.000 1.144 273 A HN 0.557 nan 8.150 nan 0.000 0.540 274 Y N 1.316 121.656 120.300 0.066 0.000 2.477 274 Y HA 0.471 5.021 4.550 0.000 0.000 0.347 274 Y C -0.212 175.763 175.900 0.125 0.000 0.981 274 Y CA -0.980 57.134 58.100 0.024 0.000 1.033 274 Y CB 2.339 40.862 38.460 0.106 0.000 1.245 274 Y HN 0.495 nan 8.280 nan 0.000 0.455 275 L N 4.561 125.931 121.223 0.244 0.000 2.337 275 L HA 0.393 4.734 4.340 0.001 0.000 0.269 275 L C -1.003 175.981 176.870 0.190 0.000 1.018 275 L CA -0.441 54.580 54.840 0.301 0.000 0.876 275 L CB 0.107 42.329 42.059 0.272 0.000 1.236 275 L HN 0.780 nan 8.230 nan 0.000 0.436 276 H N 2.822 121.955 119.070 0.105 0.000 2.547 276 H HA 0.439 4.995 4.556 0.000 0.000 0.362 276 H C -0.894 174.316 175.328 -0.196 0.000 1.181 276 H CA 0.419 56.353 56.048 -0.189 0.000 1.376 276 H CB 1.042 30.696 29.762 -0.180 0.000 1.488 276 H HN 0.418 nan 8.280 nan 0.000 0.583 277 Y N -0.893 119.093 120.300 -0.525 0.000 2.562 277 Y HA 0.622 5.172 4.550 0.001 0.000 0.345 277 Y C -1.765 173.708 175.900 -0.712 0.000 1.045 277 Y CA -1.366 56.328 58.100 -0.677 0.000 1.028 277 Y CB 0.970 38.767 38.460 -1.105 0.000 1.297 277 Y HN 0.457 nan 8.280 nan 0.000 0.463 278 Y N -0.170 120.044 120.300 -0.144 0.000 2.581 278 Y HA 0.341 4.891 4.550 0.000 0.000 0.345 278 Y C -0.791 175.086 175.900 -0.038 0.000 1.036 278 Y CA -1.406 56.644 58.100 -0.083 0.000 1.042 278 Y CB 1.597 40.021 38.460 -0.060 0.000 1.289 278 Y HN 0.702 nan 8.280 nan 0.000 0.471 279 D N 2.644 123.126 120.400 0.136 0.000 2.343 279 D HA 0.187 4.827 4.640 0.001 0.000 0.255 279 D C -1.894 174.462 176.300 0.094 0.000 1.187 279 D CA -2.038 52.017 54.000 0.091 0.000 0.875 279 D CB 1.656 42.495 40.800 0.065 0.000 1.136 279 D HN 0.210 nan 8.370 nan 0.000 0.469 280 P HA -0.046 nan 4.420 nan 0.000 0.222 280 P C 0.749 178.080 177.300 0.052 0.000 1.147 280 P CA 0.842 63.984 63.100 0.070 0.000 0.790 280 P CB 0.261 32.006 31.700 0.075 0.000 0.780 281 A N -0.488 122.361 122.820 0.049 0.000 1.855 281 A HA 0.223 4.543 4.320 0.001 0.000 0.213 281 A C 1.888 179.493 177.584 0.034 0.000 1.195 281 A CA 1.725 53.784 52.037 0.037 0.000 0.610 281 A CB -1.310 17.711 19.000 0.034 0.000 0.837 281 A HN 0.300 nan 8.150 nan 0.000 0.444 282 G N -1.325 107.500 108.800 0.042 0.000 3.441 282 G HA2 0.460 4.421 3.960 0.001 0.000 0.195 282 G HA3 0.460 4.421 3.960 0.001 0.000 0.195 282 G C 0.506 175.430 174.900 0.041 0.000 1.633 282 G CA 0.149 45.270 45.100 0.036 0.000 0.895 282 G HN 0.942 nan 8.290 nan 0.000 0.654 283 A N 0.277 123.123 122.820 0.044 0.000 2.573 283 A HA 0.235 4.555 4.320 0.001 0.000 0.250 283 A C 1.268 178.898 177.584 0.076 0.000 1.049 283 A CA 1.147 53.213 52.037 0.047 0.000 0.767 283 A CB -0.507 18.516 19.000 0.038 0.000 0.965 283 A HN 0.688 nan 8.150 nan 0.000 0.514 284 E N 1.603 121.835 120.200 0.053 0.000 2.627 284 E HA -0.297 4.053 4.350 0.001 0.000 0.249 284 E C 0.008 176.694 176.600 0.142 0.000 1.012 284 E CA 2.222 58.658 56.400 0.060 0.000 1.272 284 E CB -0.446 29.272 29.700 0.030 0.000 1.200 284 E HN 0.858 nan 8.360 nan 0.000 0.495 285 D N 1.356 121.813 120.400 0.096 0.000 2.414 285 D HA 0.080 4.720 4.640 0.001 0.000 0.242 285 D C -2.135 174.188 176.300 0.039 0.000 1.129 285 D CA -1.085 52.958 54.000 0.072 0.000 0.885 285 D CB 0.332 41.138 40.800 0.009 0.000 1.198 285 D HN 0.030 nan 8.370 nan 0.000 0.437 286 P HA 0.052 nan 4.420 nan 0.000 0.272 286 P C 0.657 177.694 177.300 -0.440 0.000 1.223 286 P CA -0.243 62.493 63.100 -0.606 0.000 0.784 286 P CB 1.069 32.352 31.700 -0.694 0.000 0.923 287 L N 0.266 121.158 121.223 -0.551 0.000 2.341 287 L HA 0.220 4.560 4.340 0.001 0.000 0.214 287 L C 1.407 177.957 176.870 -0.533 0.000 1.115 287 L CA 1.085 55.706 54.840 -0.365 0.000 0.820 287 L CB -0.400 41.569 42.059 -0.150 0.000 0.944 287 L HN 0.637 nan 8.230 nan 0.000 0.452 288 G N -1.165 106.969 108.800 -1.111 0.000 2.451 288 G HA2 0.615 4.575 3.960 0.001 0.000 0.292 288 G HA3 0.615 4.575 3.960 0.001 0.000 0.292 288 G C -2.202 171.941 174.900 -1.263 0.000 1.427 288 G CA 0.089 44.575 45.100 -1.023 0.000 0.792 288 G HN 0.031 nan 8.290 nan 0.000 0.498 289 A N -0.410 121.969 122.820 -0.735 0.000 2.486 289 A HA 0.786 5.106 4.320 0.001 0.000 0.300 289 A C -1.195 176.211 177.584 -0.297 0.000 1.048 289 A CA -0.544 51.036 52.037 -0.761 0.000 0.696 289 A CB 1.632 19.772 19.000 -1.434 0.000 1.278 289 A HN 1.404 nan 8.150 nan 0.000 0.405 290 I N 2.572 123.028 120.570 -0.190 0.000 2.377 290 I HA 0.369 4.539 4.170 0.001 0.000 0.293 290 I C -0.572 175.563 176.117 0.030 0.000 0.987 290 I CA -0.539 60.740 61.300 -0.035 0.000 1.185 290 I CB 0.786 38.650 38.000 -0.226 0.000 1.341 290 I HN 0.726 nan 8.210 nan 0.000 0.455 291 H N 8.104 127.227 119.070 0.088 0.000 2.668 291 H HA 0.195 4.751 4.556 0.001 0.000 0.303 291 H C 0.434 175.838 175.328 0.127 0.000 1.074 291 H CA -0.363 55.798 56.048 0.189 0.000 1.406 291 H CB 1.647 31.510 29.762 0.168 0.000 1.442 291 H HN 0.634 nan 8.280 nan 0.000 0.482 292 L N 2.175 123.515 121.223 0.195 0.000 2.477 292 L HA 0.067 4.408 4.340 0.001 0.000 0.220 292 L C 1.271 178.200 176.870 0.098 0.000 1.106 292 L CA 0.007 54.924 54.840 0.129 0.000 0.851 292 L CB -0.060 42.066 42.059 0.112 0.000 0.994 292 L HN 0.326 nan 8.230 nan 0.000 0.462 293 R N 1.366 121.922 120.500 0.093 0.000 2.480 293 R HA 0.208 4.548 4.340 0.001 0.000 0.303 293 R C 1.039 177.375 176.300 0.060 0.000 0.985 293 R CA 1.084 57.220 56.100 0.061 0.000 1.051 293 R CB 0.037 30.367 30.300 0.050 0.000 0.935 293 R HN 0.301 nan 8.270 nan 0.000 0.410 294 G N 2.717 111.543 108.800 0.044 0.000 2.176 294 G HA2 -0.345 3.615 3.960 0.001 0.000 0.253 294 G HA3 -0.345 3.615 3.960 0.001 0.000 0.253 294 G C 0.484 175.405 174.900 0.034 0.000 0.979 294 G CA 0.205 45.326 45.100 0.035 0.000 0.641 294 G HN 1.069 nan 8.290 nan 0.000 0.530 295 C N -0.067 119.260 119.300 0.046 0.000 2.649 295 C HA 0.807 5.268 4.460 0.001 0.000 0.377 295 C C 0.895 175.900 174.990 0.025 0.000 1.321 295 C CA -0.698 58.343 59.018 0.039 0.000 2.368 295 C CB 1.181 28.958 27.740 0.061 0.000 2.597 295 C HN 0.760 nan 8.230 nan 0.000 0.678 296 V N 2.775 122.692 119.914 0.005 0.000 2.555 296 V HA 0.682 4.803 4.120 0.001 0.000 0.302 296 V C 0.165 176.265 176.094 0.009 0.000 1.038 296 V CA -0.266 62.036 62.300 0.004 0.000 0.887 296 V CB 1.363 33.178 31.823 -0.014 0.000 0.991 296 V HN 1.138 nan 8.190 nan 0.000 0.434 297 V N 1.530 121.466 119.914 0.037 0.000 2.540 297 V HA 0.925 5.045 4.120 0.001 0.000 0.302 297 V C -0.556 175.582 176.094 0.073 0.000 1.035 297 V CA -0.070 62.276 62.300 0.075 0.000 0.873 297 V CB 1.821 33.718 31.823 0.123 0.000 0.992 297 V HN 0.905 nan 8.190 nan 0.000 0.428 298 T N 3.051 117.665 114.554 0.099 0.000 2.909 298 T HA 0.521 4.872 4.350 0.001 0.000 0.299 298 T C -0.403 174.389 174.700 0.153 0.000 1.073 298 T CA -0.099 62.057 62.100 0.094 0.000 0.999 298 T CB 1.897 70.808 68.868 0.071 0.000 1.098 298 T HN 1.251 nan 8.240 nan 0.000 0.477 299 S N 2.019 117.789 115.700 0.116 0.000 2.580 299 S HA 0.658 5.128 4.470 0.001 0.000 0.274 299 S C -0.165 174.523 174.600 0.147 0.000 1.329 299 S CA -0.413 57.868 58.200 0.136 0.000 1.036 299 S CB 0.277 63.517 63.200 0.067 0.000 0.919 299 S HN 0.545 nan 8.310 nan 0.000 0.515 312 E N 1.600 121.714 120.200 -0.143 0.000 2.413 312 E HA 0.301 4.651 4.350 0.001 0.000 0.277 312 E C -0.828 175.743 176.600 -0.048 0.000 0.958 312 E CA -0.799 55.562 56.400 -0.066 0.000 0.779 312 E CB 1.186 30.853 29.700 -0.054 0.000 1.278 312 E HN 0.494 nan 8.360 nan 0.000 0.456 313 N N 1.112 119.819 118.700 0.012 0.000 2.727 313 N HA -0.204 4.536 4.740 0.001 0.000 0.249 313 N C -0.493 175.107 175.510 0.151 0.000 1.048 313 N CA 0.821 53.913 53.050 0.070 0.000 0.714 313 N CB -1.482 37.041 38.487 0.059 0.000 0.959 313 N HN 0.421 nan 8.380 nan 0.000 0.544 314 L N 0.155 121.460 121.223 0.135 0.000 2.417 314 L HA 0.530 4.870 4.340 0.001 0.000 0.268 314 L C 0.775 177.885 176.870 0.400 0.000 1.158 314 L CA -0.282 54.681 54.840 0.204 0.000 0.819 314 L CB 0.276 42.436 42.059 0.168 0.000 1.112 314 L HN 0.194 nan 8.230 nan 0.000 0.458 315 F N -0.548 119.463 119.950 0.102 0.000 2.685 315 F HA 0.692 5.219 4.527 0.000 0.000 0.315 315 F C -0.821 175.007 175.800 0.046 0.000 1.126 315 F CA -1.067 56.975 58.000 0.070 0.000 0.950 315 F CB 1.850 40.864 39.000 0.024 0.000 1.360 315 F HN 0.398 nan 8.300 nan 0.000 0.469 316 E N 1.733 121.983 120.200 0.085 0.000 2.272 316 E HA 0.592 4.943 4.350 0.001 0.000 0.269 316 E C -1.828 174.701 176.600 -0.120 0.000 0.877 316 E CA -0.803 55.465 56.400 -0.220 0.000 0.755 316 E CB 2.358 31.866 29.700 -0.320 0.000 1.192 316 E HN 0.732 nan 8.360 nan 0.000 0.422 317 I N 5.281 125.752 120.570 -0.165 0.000 2.377 317 I HA 0.356 4.526 4.170 0.001 0.000 0.293 317 I C -0.357 175.683 176.117 -0.128 0.000 0.987 317 I CA -0.814 60.455 61.300 -0.051 0.000 1.185 317 I CB 1.454 39.477 38.000 0.039 0.000 1.341 317 I HN 0.464 nan 8.210 nan 0.000 0.455 318 I N 5.609 126.081 120.570 -0.164 0.000 2.354 318 I HA 0.214 4.385 4.170 0.001 0.000 0.286 318 I C 0.700 176.769 176.117 -0.081 0.000 1.007 318 I CA -0.428 60.711 61.300 -0.268 0.000 1.167 318 I CB 1.599 39.325 38.000 -0.458 0.000 1.320 318 I HN 0.610 nan 8.210 nan 0.000 0.458 319 T N 2.197 116.752 114.554 0.003 0.000 2.754 319 T HA 0.366 4.717 4.350 0.001 0.000 0.286 319 T C 1.363 176.080 174.700 0.027 0.000 0.997 319 T CA -0.102 62.037 62.100 0.066 0.000 0.982 319 T CB 1.522 70.478 68.868 0.147 0.000 1.027 319 T HN 0.590 nan 8.240 nan 0.000 0.529 320 A N 0.865 123.710 122.820 0.041 0.000 1.972 320 A HA -0.049 4.271 4.320 0.001 0.000 0.219 320 A C 1.815 179.406 177.584 0.011 0.000 1.169 320 A CA 1.525 53.576 52.037 0.023 0.000 0.635 320 A CB -0.861 18.157 19.000 0.029 0.000 0.810 320 A HN 0.969 nan 8.150 nan 0.000 0.446 321 D N -1.099 119.308 120.400 0.011 0.000 2.370 321 D HA 0.073 4.714 4.640 0.001 0.000 0.230 321 D C 0.064 176.367 176.300 0.005 0.000 1.143 321 D CA 0.540 54.540 54.000 -0.001 0.000 0.834 321 D CB -0.569 40.219 40.800 -0.020 0.000 0.944 321 D HN 0.592 nan 8.370 nan 0.000 0.504 322 E N -1.568 118.637 120.200 0.008 0.000 3.927 322 E HA -0.145 4.205 4.350 0.001 0.000 0.330 322 E C -0.407 176.226 176.600 0.055 0.000 0.751 322 E CA 0.331 56.745 56.400 0.023 0.000 1.254 322 E CB -1.536 28.190 29.700 0.044 0.000 1.643 322 E HN 0.202 nan 8.360 nan 0.000 0.430 323 V N 1.992 121.909 119.914 0.006 0.000 2.614 323 V HA 0.093 4.214 4.120 0.001 0.000 0.291 323 V C 0.603 176.625 176.094 -0.120 0.000 1.049 323 V CA 0.194 62.453 62.300 -0.069 0.000 1.038 323 V CB 0.791 32.533 31.823 -0.135 0.000 0.980 323 V HN 0.155 nan 8.190 nan 0.000 0.481 324 H N 4.180 123.061 119.070 -0.316 0.000 2.467 324 H HA 0.402 4.958 4.556 0.000 0.000 0.326 324 H C -1.399 173.617 175.328 -0.519 0.000 1.094 324 H CA -0.301 55.542 56.048 -0.342 0.000 1.253 324 H CB 1.230 30.856 29.762 -0.226 0.000 1.439 324 H HN 0.568 nan 8.280 nan 0.000 0.479 325 Y N 2.436 122.601 120.300 -0.226 0.000 2.350 325 Y HA 0.213 4.763 4.550 0.000 0.000 0.338 325 Y C -0.649 174.981 175.900 -0.451 0.000 0.961 325 Y CA -0.733 57.254 58.100 -0.188 0.000 1.100 325 Y CB 1.058 39.435 38.460 -0.139 0.000 1.179 325 Y HN 0.469 nan 8.280 nan 0.000 0.454 326 F N 4.400 124.320 119.950 -0.050 0.000 2.427 326 F HA 0.628 5.155 4.527 0.000 0.000 0.346 326 F C -0.398 175.352 175.800 -0.082 0.000 1.120 326 F CA -0.638 57.316 58.000 -0.076 0.000 1.033 326 F CB 0.930 39.881 39.000 -0.083 0.000 1.126 326 F HN 0.181 nan 8.300 nan 0.000 0.462 327 L N 2.670 123.836 121.223 -0.095 0.000 2.354 327 L HA 0.602 4.942 4.340 0.001 0.000 0.264 327 L C -0.918 175.799 176.870 -0.254 0.000 1.008 327 L CA -0.939 53.708 54.840 -0.323 0.000 0.819 327 L CB 2.525 43.837 42.059 -1.245 0.000 1.339 327 L HN 0.521 nan 8.230 nan 0.000 0.420 328 Q N 1.266 120.975 119.800 -0.151 0.000 2.285 328 Q HA 0.718 5.058 4.340 0.001 0.000 0.269 328 Q C -1.344 174.647 176.000 -0.015 0.000 1.030 328 Q CA -0.498 55.220 55.803 -0.141 0.000 0.788 328 Q CB 2.450 30.907 28.738 -0.469 0.000 1.266 328 Q HN 0.775 nan 8.270 nan 0.000 0.438 329 A N 2.163 125.074 122.820 0.151 0.000 2.257 329 A HA 0.740 5.061 4.320 0.001 0.000 0.289 329 A C 0.525 178.149 177.584 0.066 0.000 1.095 329 A CA 0.300 52.428 52.037 0.150 0.000 0.836 329 A CB 0.768 19.907 19.000 0.232 0.000 1.111 329 A HN 0.951 nan 8.150 nan 0.000 0.497 330 A N -0.526 122.340 122.820 0.078 0.000 2.081 330 A HA 0.407 4.727 4.320 0.001 0.000 0.214 330 A C 1.092 178.697 177.584 0.035 0.000 1.158 330 A CA 1.675 53.737 52.037 0.042 0.000 0.724 330 A CB -0.447 18.587 19.000 0.056 0.000 0.826 330 A HN 1.575 nan 8.150 nan 0.000 0.463 331 T N -6.237 108.348 114.554 0.051 0.000 2.883 331 T HA 0.518 4.869 4.350 0.001 0.000 0.301 331 T C -2.711 172.010 174.700 0.035 0.000 1.158 331 T CA -1.449 60.672 62.100 0.034 0.000 1.007 331 T CB 1.775 70.662 68.868 0.031 0.000 1.186 331 T HN -0.162 nan 8.240 nan 0.000 0.499 332 P HA -0.069 nan 4.420 nan 0.000 0.216 332 P C 1.403 178.703 177.300 -0.000 0.000 1.150 332 P CA 1.097 64.203 63.100 0.010 0.000 0.843 332 P CB 0.153 31.855 31.700 0.004 0.000 0.787 333 K N 0.165 120.566 120.400 0.002 0.000 2.057 333 K HA -0.165 4.155 4.320 0.001 0.000 0.206 333 K C 2.006 178.600 176.600 -0.010 0.000 1.050 333 K CA 1.367 57.648 56.287 -0.011 0.000 0.935 333 K CB -0.233 32.261 32.500 -0.011 0.000 0.715 333 K HN 0.054 nan 8.250 nan 0.000 0.439 334 E N 0.125 120.345 120.200 0.033 0.000 2.051 334 E HA -0.232 4.118 4.350 0.001 0.000 0.192 334 E C 2.154 178.828 176.600 0.122 0.000 0.991 334 E CA 1.119 57.579 56.400 0.100 0.000 0.799 334 E CB -0.054 29.760 29.700 0.190 0.000 0.748 334 E HN 0.255 nan 8.360 nan 0.000 0.449 335 R N 0.416 120.936 120.500 0.033 0.000 2.094 335 R HA -0.174 4.167 4.340 0.001 0.000 0.239 335 R C 2.269 178.417 176.300 -0.254 0.000 1.137 335 R CA 2.207 58.194 56.100 -0.187 0.000 0.943 335 R CB -0.363 29.873 30.300 -0.107 0.000 0.850 335 R HN 0.090 nan 8.270 nan 0.000 0.433 336 T N 0.651 115.127 114.554 -0.131 0.000 2.684 336 T HA -0.143 4.207 4.350 0.001 0.000 0.267 336 T C 1.493 176.119 174.700 -0.123 0.000 1.036 336 T CA 1.827 63.857 62.100 -0.118 0.000 1.148 336 T CB -0.187 68.638 68.868 -0.072 0.000 0.863 336 T HN 0.464 nan 8.240 nan 0.000 0.436 337 E N -0.174 119.954 120.200 -0.119 0.000 2.077 337 E HA -0.128 4.222 4.350 0.001 0.000 0.193 337 E C 2.015 178.492 176.600 -0.206 0.000 0.989 337 E CA 1.077 57.373 56.400 -0.173 0.000 0.800 337 E CB -0.194 29.372 29.700 -0.224 0.000 0.746 337 E HN 0.602 nan 8.360 nan 0.000 0.452 338 W N 0.942 122.115 121.300 -0.212 0.000 2.358 338 W HA -0.080 4.580 4.660 -0.000 0.000 0.303 338 W C 2.093 178.466 176.519 -0.243 0.000 1.208 338 W CA 0.538 57.756 57.345 -0.211 0.000 1.274 338 W CB -0.120 29.176 29.460 -0.273 0.000 1.138 338 W HN 0.020 nan 8.180 nan 0.000 0.515 339 I N 0.280 120.758 120.570 -0.153 0.000 2.226 339 I HA -0.337 3.833 4.170 0.001 0.000 0.245 339 I C 2.470 178.568 176.117 -0.031 0.000 1.100 339 I CA 1.519 62.745 61.300 -0.123 0.000 1.374 339 I CB -0.567 37.314 38.000 -0.198 0.000 1.057 339 I HN -0.065 nan 8.210 nan 0.000 0.413 340 K N 1.284 121.650 120.400 -0.056 0.000 2.026 340 K HA -0.203 4.117 4.320 0.001 0.000 0.208 340 K C 2.193 178.779 176.600 -0.024 0.000 1.048 340 K CA 1.607 57.869 56.287 -0.042 0.000 0.929 340 K CB -0.144 32.319 32.500 -0.062 0.000 0.713 340 K HN 0.282 nan 8.250 nan 0.000 0.439 341 A N 1.275 124.071 122.820 -0.039 0.000 1.877 341 A HA -0.137 4.184 4.320 0.001 0.000 0.216 341 A C 2.115 179.731 177.584 0.053 0.000 1.186 341 A CA 1.640 53.661 52.037 -0.026 0.000 0.620 341 A CB -0.641 18.288 19.000 -0.118 0.000 0.822 341 A HN 0.367 nan 8.150 nan 0.000 0.443 342 I N -0.453 120.191 120.570 0.124 0.000 2.163 342 I HA -0.351 3.819 4.170 0.001 0.000 0.243 342 I C 2.829 178.999 176.117 0.088 0.000 1.085 342 I CA 1.722 63.112 61.300 0.149 0.000 1.347 342 I CB -0.489 37.634 38.000 0.206 0.000 1.044 342 I HN 0.444 nan 8.210 nan 0.000 0.408 343 Q N -0.138 119.698 119.800 0.059 0.000 2.084 343 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 343 Q C 2.358 178.375 176.000 0.029 0.000 0.978 343 Q CA 1.382 57.208 55.803 0.039 0.000 0.844 343 Q CB -0.124 28.627 28.738 0.022 0.000 0.898 343 Q HN 0.468 nan 8.270 nan 0.000 0.426 344 M N -0.323 119.289 119.600 0.021 0.000 2.175 344 M HA -0.075 4.405 4.480 0.001 0.000 0.264 344 M C 2.171 178.481 176.300 0.018 0.000 1.063 344 M CA 1.153 56.460 55.300 0.011 0.000 1.119 344 M CB -0.845 31.754 32.600 -0.002 0.000 1.377 344 M HN 0.194 nan 8.290 nan 0.000 0.415 345 A N 0.196 123.036 122.820 0.032 0.000 2.119 345 A HA -0.040 4.281 4.320 0.001 0.000 0.217 345 A C 2.227 179.831 177.584 0.034 0.000 1.153 345 A CA 1.546 53.604 52.037 0.035 0.000 0.692 345 A CB -0.644 18.394 19.000 0.063 0.000 0.799 345 A HN 0.590 nan 8.150 nan 0.000 0.458 346 S N -0.460 115.264 115.700 0.040 0.000 2.603 346 S HA 0.120 4.590 4.470 0.001 0.000 0.220 346 S C 0.978 175.594 174.600 0.027 0.000 0.967 346 S CA -0.409 57.815 58.200 0.041 0.000 0.920 346 S CB -0.137 63.091 63.200 0.046 0.000 0.773 346 S HN 0.575 nan 8.310 nan 0.000 0.529 347 R N 0.000 120.511 120.500 0.018 0.000 2.786 347 R HA 0.000 4.340 4.340 0.001 0.000 0.208 347 R CA 0.000 56.107 56.100 0.012 0.000 0.921 347 R CB 0.000 30.305 30.300 0.008 0.000 0.687 347 R HN 0.000 nan 8.270 nan 0.000 0.535